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IFLAB-ZINC02722552

 MMsINC code: MMs02002174
Type: Neutral
Formula: C27H30N4O2S
SMILES:   S=C(Nc1ccc(OCC)cc1)N(Cc1cccnc1)CCc1c2cc(OC)ccc2[nH]c1C
InChI:   InChI=1/C27H30N4O2S/c1-4-33-22-9-7-21(8-10-22)30-27(34)31(18-20-6-5-14-28-17-20)15-13-24-19(2)29-26-12-11-23(32-3)16-25(24)26/h5-12,14,16-17,29H,4,13,15,18H2,1-3H3,(H,30,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.629 g/mol  logS: -6.14617  SlogP: 5.98669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470527  Sterimol/B1: 3.69637  Sterimol/B2: 3.9196  Sterimol/B3: 4.42331
  Sterimol/B4: 8.99975  Sterimol/L: 22.2524 
 
 Surface and Volume Properties
  Accessible surface: 792.12  Positive charged surface: 533.559  Negative charged surface: 252.699  Volume: 467.125
  Hydrophobic surface: 664.231  Hydrophilic surface: 127.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.